Propriedades Quânticas de

Nanomateriais utilizando a Teoria

do Funcional
Densidade (DFT)
Pedro Venezuela & Marcio Costa
Instituto de Física
Universidade Federal Fluminense
Niterói, RJ
Brazil

AULA 8
Band structure of Silicon
Band structure of Diamond

ARPES DFT-LDA
 The Band Gap Problem

Band Gap Silicon Diamond

(eV)
DFT 0.5 4.1 CBB = Conduction Band Bottom
VBT = Valence Band Top

Exp 1.2 5.4

 The Band Gap Problem

Função Trabalho – Energia para remover um elétron.

Afinidade Eletrônica – Energia liberada quando um
elétron é adicionado.
 The Band Gap Problem

Quasiparticle ou Electrical Gap

In a solid by adding or removing one electron, the density will change by a negligible
amount. For example, in a 1 mm3 specimen of silicon there are about 2 X 1020 valence
electrons.
The Band Gap Problem
 The Band Gap Problem

When we use the standard LDA or GGA approximations, by construction Vxc is a continuous
function of the density and therefore there is no discontinuity: ∆xc = 0.
This shows that LDA/GGA calculations cannot yield the correct quasiparticle gap
 The Band Gap Problem

Quasiparticle GW method
(quantum field theory techniques)

Hedin, L. (1965). New method for calculating the

one-particle Green’s function with application to
the electron-gas problem. Physical Review , 139 ,
A796.

GW: is obtained as the product of two

quantities called the Green’s function (G ) and
the screened Coulomb interaction (W ).
 The Band Gap Problem

Quasiparticle GW method
(quantum field theory techniques)

Hedin, L. (1965). New method for calculating the

one-particle Green’s function with application to
the electron-gas problem. Physical Review , 139 ,
A796.

GW: is obtained as the product of two

quantities called the Green’s function (G ) and
the screened Coulomb interaction (W ).
 The Band Gap Problem

GW

LDA

GW: Much better results for the gap energies,

however calculations are orders of magnitute
more slowly!
 Hybrid Functionals

PBE0 hybrid functional

Gorling–Levy perturbation theory for atomization

energies of typical molecules: x 0.25

Split all terms into their short- and

long-range components:

HSE06
Good accuracy for formation
energies, band gaps and lattice
constants in solids.
 Hybrid Functionals

InP